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Water solubility

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Endpoint:
water solubility
Type of information:
experimental study
Adequacy of study:
key study
Study period:
09 Jan - 17 Jan 2012
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: Guideline study. For read-across, maximum reliability score is 2.
Qualifier:
according to guideline
Guideline:
EU Method A.6 (Water Solubility)
GLP compliance:
no
Type of method:
column elution method
Key result
Water solubility:
< 0.05 mg/L
Temp.:
20 °C
pH:
6.3 - 6.7

 

Sample

Fraction No.

pH

Concentration [mg/L]

Run 1: Flow rate 25 mL/h

1

1(1 -2)

6.6

< 0.05

2

2(3 -4)

6.7

 < 0.05

3

3(5 -6)

6.7

 < 0.05

4

4(7 -8)

6.6

 < 0.05

5

5(9 -10)

6.6

 < 0.05

6

6(11 -12)

6.6

 < 0.05

7

7(13 -14)

6.4

 < 0.05

8

8(15 -16)

6.4

 < 0.05

 

 

Run 2: Flow rate 12.5 mL/h

1

1(1 -2)

6.5

 < 0.05

2

2(3 -4)

6.5

 < 0.05

3

3(5 -6)

6.4

 < 0.05

4

4(7 -8)

6.3

 < 0.05

5

5(9 -10)

6.4

 < 0.05

6

6(11 -12)

6.4

 < 0.05

7

7(13 -14)

6.5

 < 0.05

8

8(15 -16)

6.3

 < 0.05

 

 

Mean of all concentration values:

 < 0.05

The calibration curve fits over the whole range from 0.07 to 6.5 mg/L with r²=1.000. Due to this wide working range, quadratic fit was used.

In course of the recovery experiment, an average rate of 110 % was determined.

Conclusions:
Interpretation of results (migrated information): insoluble (< 0.1 mg/L)
Endpoint:
water solubility
Type of information:
experimental study
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: GLP-Guideline study with restrictions (determination of water solubility from the aqueous phase in determination of log Pow).
Qualifier:
according to guideline
Guideline:
other: OECD 107
Principles of method if other than guideline:
The water solubility is deduced from the detection of the test substance in the aqueous phases during determination of log Pow.
The measurements were made with GC-FID.
GLP compliance:
yes
Type of method:
flask method
Key result
Water solubility:
< 0.3 mg/L
Temp.:
22 °C
Remarks on result:
other: The solubility of the test substance is less than the detection limit of GC-FID, which is stated to be 0.3 mg/L (given in 0.3 µg/mL).

No data given for pH.

The solubility of the test substance is less than the detection limit of GC-FID, which is stated to be 0.3 µg/mL (i.e. 0.3 mg/L).

Conclusions:
Interpretation of results: slightly soluble (0.1-100 mg/L)
Endpoint:
water solubility
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Study period:
February 2014
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: non-GLP structural evaluation of the substance using EPISuite 4.11 calculation
Qualifier:
no guideline followed
Principles of method if other than guideline:
The Water Solubility Program (WATERNT) estimates the water solubility of organic compounds at 25oC. The WATERNT program and estimation methodology were developed at Syracuse Research Corporation for the US Environmental Protection Agency. The estimation methodology is based upon a "fragment constant" method very similar to the method of the KOWWIN Program which estimates octanol-water partition coefficients.
WATERNT automatically retrieves experimental water solubility values from a database containing more than 6200 organic compounds with measured values. When a SMILES structure matches a database structure (via an exact atom-to-atom connection match), the experimental water solubility value is retrieved and shown in the Results Window.
GLP compliance:
no
Type of method:
other: QSAR
Key result
Water solubility:
0 mg/L
Temp.:
25 °C
Remarks on result:
other: trimethylolpropane tri-ester with 2xC7 acids, 1xC8 acids; MW 484; pH not considered in calculation
Key result
Water solubility:
0 mg/L
Temp.:
25 °C
Remarks on result:
other: trimethylolpropane tri-ester with 1xC7 acids, 2xC8 acids; MW 498; pH not considered in calculation
Key result
Water solubility:
0 mg/L
Temp.:
25 °C
Remarks on result:
other: trimethylolpropane tri-ester with 2xC7 acids, 1xC10 acids or 3xC7 acids; MW 512; pH not considered in calculation
Key result
Water solubility:
0 mg/L
Temp.:
25 °C
Remarks on result:
other: trimethylolpropane tri-ester with 1xC7 acids, 1xC8 acids and 1xC10 acids; MW 526; pH not considered in calculation
Key result
Water solubility:
0 mg/L
Temp.:
25 °C
Remarks on result:
other: trimethylolpropane tri-ester with 2xC7 acids, 1xC10 acids; MW 540; pH not considered in calculation
Details on results:
the water solubility was calculated for the most relevant constituents of this UVCB with area % > 10% in the GC-FID chromatogram (see also sections 1.2 and 8)

1. log Pow calculation for component MW 484, present for ca 12.4% (w/w) in Hatcol 1510:

SMILES : CCCCCCC(=O)OCC(CC)(COC(=O)CCCCCC)COC(=O)CCCCCCC

CHEM  : TMP tri-ester, 2xC7 acids, 1xC8 acids

MOL FOR: C28 H52 O6

MOL WT : 484.72

-------+-----+--------------------------------------------+----------+---------

 TYPE | NUM |   WATER SOLUBILITY FRAGMENT DESCRIPTION  | COEFF  | VALUE 

-------+-----+--------------------------------------------+----------+---------

 Frag | 4 | -CH3   [aliphatic carbon]               |-0.3213  | -1.2851

 Frag | 20 | -CH2-  [aliphatic carbon]               |-0.5370  |-10.7404

 Frag | 3 | -C(=O)O [ester, aliphatic attach]       | 0.5757  | 1.7272

 Frag | 1 | -tert Carbon [3 or more carbon attach]  |-0.5774  | -0.5774

 Const |    | Equation Constant                        |         | 0.2492

-------+-----+--------------------------------------------+----------+---------

                             Log Water Sol (moles/L) at 25 dec C = -10.6264

                             Water Solubility (mg/L) at 25 dec C =1.1459e-005

2. log Pow calculation for component MW 498, present for ca 14.9% (w/w) in Hatcol 1510:

SMILES : CCCCCCCC(=O)OCC(CC)(COC(=O)CCCCCCC)COC(=O)CCCCCC

CHEM  : TMP tri-ester, 1xC7 acids, 2xC8 acids

MOL FOR: C29 H54 O6

MOL WT : 498.75

-------+-----+--------------------------------------------+----------+---------

 TYPE | NUM |   WATER SOLUBILITY FRAGMENT DESCRIPTION  | COEFF  | VALUE 

-------+-----+--------------------------------------------+----------+---------

 Frag | 4 | -CH3   [aliphatic carbon]               |-0.3213  | -1.2851

 Frag | 21 | -CH2-  [aliphatic carbon]               |-0.5370  |-11.2774

 Frag | 3 | -C(=O)O [ester, aliphatic attach]       | 0.5757  | 1.7272

 Frag | 1 | -tert Carbon [3 or more carbon attach]  |-0.5774  | -0.5774

 Const |    | Equation Constant                        |         | 0.2492

-------+-----+--------------------------------------------+----------+---------

                             Log Water Sol (moles/L) at 25 dec C = -11.1634

                             Water Solubility (mg/L) at 25 dec C =3.4238e-006

3. log Pow calculation for component MW 512, present for ca 15% (w/w) in Hatcol 1510:

SMILES : CCCCCCCC(=O)OCC(CC)(COC(=O)CCCCCCC)COC(=O)CCCCCCC

CHEM  : C7 -tri-ester

SMILES : CCCCCCC(=O)OCC(CC)(COC(=O)CCCCCCCCC)COC(=O)CCCCCC

CHEM  : TMP tri-ester, 2xC7 acids, 1xC10 acids

MOL FOR: C30 H56 O6

MOL WT : 512.78

-------+-----+--------------------------------------------+----------+---------

 TYPE | NUM |   WATER SOLUBILITY FRAGMENT DESCRIPTION  | COEFF  | VALUE 

-------+-----+--------------------------------------------+----------+---------

 Frag | 4 | -CH3   [aliphatic carbon]               |-0.3213  | -1.2851

 Frag | 22 | -CH2-  [aliphatic carbon]               |-0.5370  |-11.8144

 Frag | 3 | -C(=O)O [ester, aliphatic attach]       | 0.5757  | 1.7272

 Frag | 1 | -tert Carbon [3 or more carbon attach]  |-0.5774  | -0.5774

 Const |    | Equation Constant                        |         | 0.2492

-------+-----+--------------------------------------------+----------+---------

                             Log Water Sol (moles/L) at 25 dec C = -11.7004

                             Water Solubility (mg/L) at 25 dec C =1.0222e-006

4. log Pow calculation for component MW 526, present for ca 20.4% (w/w) in Hatcol 1510:

SMILES : CCCCCCCCCC(=O)OCC(CC)(COC(=O)CCCCCC)COC(=O)CCCCCCC

CHEM  : TMP tri-ester, 1xC7 acids, 1xC8 acids, 1xC10 acids

MOL FOR: C31 H58 O6

MOL WT : 526.80

-------+-----+--------------------------------------------+----------+---------

 TYPE | NUM |   WATER SOLUBILITY FRAGMENT DESCRIPTION  | COEFF  | VALUE 

-------+-----+--------------------------------------------+----------+---------

 Frag | 4 | -CH3   [aliphatic carbon]               |-0.3213  | -1.2851

 Frag | 23 | -CH2-  [aliphatic carbon]               |-0.5370  |-12.3514

 Frag | 3 | -C(=O)O [ester, aliphatic attach]       | 0.5757  | 1.7272

 Frag | 1 | -tert Carbon [3 or more carbon attach]  |-0.5774  | -0.5774

 Const |    | Equation Constant                        |         | 0.2492

-------+-----+--------------------------------------------+----------+---------

 NOTE |    | Minimum Solubility (log S = -12.00) Applied!        |

-------+-----+--------------------------------------------+----------+---------

                             Log Water Sol (moles/L) at 25 dec C = -12.0000

                             Water Solubility (mg/L) at 25 dec C =5.268e-007

5. log Pow calculation for component MW 540, present for ca 12.9% (w/w) in Hatcol 1510:

SMILES : CCCCCCCC(=O)OCC(CC)(COC(=O)CCCCCCCCC)COC(=O)CCCCCCC

CHEM  : TMP tri-ester, 2xC8 acids, 1xC10 acids

MOL FOR: C32 H60 O6

MOL WT : 540.83

-------+-----+--------------------------------------------+----------+---------

 TYPE | NUM |   WATER SOLUBILITY FRAGMENT DESCRIPTION  | COEFF  | VALUE 

-------+-----+--------------------------------------------+----------+---------

 Frag | 4 | -CH3   [aliphatic carbon]               |-0.3213  | -1.2851

 Frag | 24 | -CH2-  [aliphatic carbon]               |-0.5370  |-12.8885

 Frag | 3 | -C(=O)O [ester, aliphatic attach]       | 0.5757  | 1.7272

 Frag | 1 | -tert Carbon [3 or more carbon attach]  |-0.5774  | -0.5774

 Const |    | Equation Constant                        |         | 0.2492

-------+-----+--------------------------------------------+----------+---------

 NOTE |    | Minimum Solubility (log S = -12.00) Applied!        |

-------+-----+--------------------------------------------+----------+---------

                             Log Water Sol (moles/L) at 25 dec C = -12.0000

                             Water Solubility (mg/L) at 25 dec C =5.4083e-007

Conclusions:
Interpretation of results: insoluble (< 0.1 mg/L)
Based on structural features, the water solubility of the substance at 25 degr C was calculated to be < 1.1x10-5 mg/L using EPISuite 4.11 (estimation with WATERNT Program (v1.01)). The substance shall be considered as (highly) insoluble in water.

Description of key information

Based on read-across to closely related structural analogues and QSAR estimation, the substance is considered to be insoluble in water.

Key value for chemical safety assessment

Water solubility:
0 mg/L
at the temperature of:
25 °C

Additional information

Based on structural features, the water solubility of the substance at 25 degr C was calculated to be < 1.1x10-5 mg/L using EPISuite 4.11 (estimation with WATERNT Program (v1.01)). Closely related structural analogues are slightly soluble or insoluble in water: CAS 11138-60-6 has a water solubility of 0.3 mg/L and CAS 78-16-0 has a water solubility of 0.05 mg/L (EU Method A.6.).

The substance is therefore considered to be insoluble in water.

A report justifying the read-across approach is included in IUCLID Chapter 13.